[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone

C27H29ClF3NO2 — CID 143089601

IUPAC[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone
SMILESC=C(COc1ccc(C(F)(F)F)cc1)[C@]1(C)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
InChIInChI=1S/C27H29ClF3NO2/c1-19(17-34-23-11-7-21(8-12-23)27(29,30)31)25(2)13-4-16-32(18-25)24(33)26(14-3-15-26)20-5-9-22(28)10-6-20/h5-12H,1,3-4,13-18H2,2H3/t25-/m1/s1
InChIKeyWJEQRIJMAJWIFU-RUZDIDTESA-N
MW491.98 g/mol
LogP7.04
Rot. Bonds6

About [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone

[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone (PubChem CID 143089601) has the molecular formula C27H29ClF3NO2 and a molecular weight of 491.98 g/mol. Its IUPAC name is [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone
PubChem CID143089601
Molecular FormulaC27H29ClF3NO2
Molecular Weight491.98 g/mol
Exact Mass491.18
IUPAC Name[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone
SMILESC=C(COc1ccc(C(F)(F)F)cc1)[C@]1(C)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1
InChIInChI=1S/C27H29ClF3NO2/c1-19(17-34-23-11-7-21(8-12-23)27(29,30)31)25(2)13-4-16-32(18-25)24(33)26(14-3-15-26)20-5-9-22(28)10-6-20/h5-12H,1,3-4,13-18H2,2H3/t25-/m1/s1
InChIKeyWJEQRIJMAJWIFU-RUZDIDTESA-N
XLogP7.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.98
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)oxan-4-yl]-[3-[[4-(trifluoromethyl)phenoxy]methyl]piperidin-1-yl]methanone;ethane
CID 143089641
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874
[1-(4-chlorophenyl)cyclopropyl]-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874970
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146609
2-(4-chlorophenoxy)-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115874384
[4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-[1-(4-chlorophenyl)cyclobutyl]methanone
CID 59125548
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(4-chlorophenyl)cyclohexyl]methanone
CID 120810169
2-[(3R)-3-[(4-chlorophenoxy)methyl]-1-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperidin-3-yl]-1-morpholin-4-ylethanone
CID 124953199
[1-(4-chlorophenyl)cyclobutyl]-(3-hydroxypiperidin-1-yl)methanone;ethane
CID 142125179
2-[3-[(4-chlorophenoxy)methyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 110080892
2-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268624

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone (CID 143089601) is [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone is C=C(COc1ccc(C(F)(F)F)cc1)[C@]1(C)CCCN(C(=O)C2(c3ccc(Cl)cc3)CCC2)C1.
What is the InChIKey of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone?
The InChIKey is WJEQRIJMAJWIFU-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29ClF3NO2/c1-19(17-34-23-11-7-21(8-12-23)27(29,30)31)25(2)13-4-16-32(18-25)24(33)26(14-3-15-26)20-5-9-22(28)10-6-20/h5-12H,1,3-4,13-18H2,2H3/t25-/m1/s1.
What are the key properties of [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone?
[1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone has a molecular weight of 491.98 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)cyclobutyl]-[(3S)-3-methyl-3-[3-[4-(trifluoromethyl)phenoxy]prop-1-en-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 143089601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).